(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid

C20H23NO4 — CID 139884994

IUPAC(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
SMILESC[C@@H](NCCc1ccc(/C=C/C(=O)O)cc1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-14(20(25)17-7-9-18(22)10-8-17)21-13-12-16-4-2-15(3-5-16)6-11-19(23)24/h2-11,14,20-22,25H,12-13H2,1H3,(H,23,24)/b11-6+/t14-,20-/m1/s1
InChIKeyJFYPPXMZUYOGET-SBDWRMNISA-N
MW341.41 g/mol
LogP2.74
Rot. Bonds8

About (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid (PubChem CID 139884994) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
PubChem CID139884994
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
SMILESC[C@@H](NCCc1ccc(/C=C/C(=O)O)cc1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-14(20(25)17-7-9-18(22)10-8-17)21-13-12-16-4-2-15(3-5-16)6-11-19(23)24/h2-11,14,20-22,25H,12-13H2,1H3,(H,23,24)/b11-6+/t14-,20-/m1/s1
InChIKeyJFYPPXMZUYOGET-SBDWRMNISA-N
XLogP2.74
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69104103
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
(1R,2S)-1-(4-methylphenyl)-2-(2-phenylethylamino)propan-1-ol
CID 95511838

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid (CID 139884994) is (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid is C[C@@H](NCCc1ccc(/C=C/C(=O)O)cc1)[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid?
The InChIKey is JFYPPXMZUYOGET-SBDWRMNISA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(20(25)17-7-9-18(22)10-8-17)21-13-12-16-4-2-15(3-5-16)6-11-19(23)24/h2-11,14,20-22,25H,12-13H2,1H3,(H,23,24)/b11-6+/t14-,20-/m1/s1.
What are the key properties of (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139884994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).